3-acetyloxy-2,2-difluoro-4-methylpentanoate

C8H11F2O4- — CID 164747278

IUPAC3-acetyloxy-2,2-difluoro-4-methylpentanoate
SMILESCC(=O)OC(C(C)C)C(F)(F)C(=O)[O-]
InChIInChI=1S/C8H12F2O4/c1-4(2)6(14-5(3)11)8(9,10)7(12)13/h4,6H,1-3H3,(H,12,13)/p-1
InChIKeyBDPLMKKDYKYQED-UHFFFAOYSA-M
MW209.17 g/mol
LogP-0.04
Rot. Bonds4

About 3-acetyloxy-2,2-difluoro-4-methylpentanoate

3-acetyloxy-2,2-difluoro-4-methylpentanoate (PubChem CID 164747278) has the molecular formula C8H11F2O4- and a molecular weight of 209.17 g/mol. Its IUPAC name is 3-acetyloxy-2,2-difluoro-4-methylpentanoate.

Molecular Properties

Compound Name3-acetyloxy-2,2-difluoro-4-methylpentanoate
PubChem CID164747278
Molecular FormulaC8H11F2O4-
Molecular Weight209.17 g/mol
Exact Mass209.06
IUPAC Name3-acetyloxy-2,2-difluoro-4-methylpentanoate
SMILESCC(=O)OC(C(C)C)C(F)(F)C(=O)[O-]
InChIInChI=1S/C8H12F2O4/c1-4(2)6(14-5(3)11)8(9,10)7(12)13/h4,6H,1-3H3,(H,12,13)/p-1
InChIKeyBDPLMKKDYKYQED-UHFFFAOYSA-M
XLogP-0.04
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.17
LogP ≤ 5-0.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-acetyloxy-2,2-difluoro-4-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-acetyloxy-2,2-difluoro-4-methylpentanoic acid
CID 164747279
2,2-difluoro-4-methyl-3-(3-methylsulfanylpropanoyloxy)pentanoate
CID 168744820
[(4R)-4-acetyloxy-2,2,5,5-tetramethylhexan-3-yl] acetate
CID 88576359
3-(3-acetyloxyadamantane-1-carbonyl)oxy-2,2-difluoro-4-methylpentanoate
CID 164747312
2,2-difluoro-3-hydroxybutanoate
CID 140854807
2,2-difluoro-4-methyl-3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxypentanoate
CID 156684701
2,2-difluoro-3-(2-hydroxy-3,4-diiodobenzoyl)oxy-4-methylpentanoate
CID 155617890
2,2-difluoro-3-(3-hydroxyadamantane-1-carbonyl)oxy-4-methylpentanoate
CID 140669922
(1,1,1,3-tetrafluoro-3-hydroxypropan-2-yl) acetate
CID 162617394
2,2-difluoro-4-methyl-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonyloxypentanoate
CID 164747753
2,2-difluoro-4-methyl-3-methylsulfanylcarbonyloxypentanoic acid
CID 168744782
3-(3,5-diiodo-2-methoxybenzoyl)oxy-2,2-difluoro-4-methylpentanoate
CID 162452113

Frequently Asked Questions

What is the IUPAC name of 3-acetyloxy-2,2-difluoro-4-methylpentanoate?
The IUPAC name of 3-acetyloxy-2,2-difluoro-4-methylpentanoate (CID 164747278) is 3-acetyloxy-2,2-difluoro-4-methylpentanoate.
What is the SMILES notation for 3-acetyloxy-2,2-difluoro-4-methylpentanoate?
The canonical SMILES for 3-acetyloxy-2,2-difluoro-4-methylpentanoate is CC(=O)OC(C(C)C)C(F)(F)C(=O)[O-].
What is the InChIKey of 3-acetyloxy-2,2-difluoro-4-methylpentanoate?
The InChIKey is BDPLMKKDYKYQED-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H12F2O4/c1-4(2)6(14-5(3)11)8(9,10)7(12)13/h4,6H,1-3H3,(H,12,13)/p-1.
What are the key properties of 3-acetyloxy-2,2-difluoro-4-methylpentanoate?
3-acetyloxy-2,2-difluoro-4-methylpentanoate has a molecular weight of 209.17 g/mol, XLogP of -0.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxy-2,2-difluoro-4-methylpentanoate is sourced from PubChem (CID 164747278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).